3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine

C14H28F3N3 — CID 62967246

IUPAC3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
SMILESCCCNCC(C(C)C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3/c1-4-5-18-10-13(12(2)3)20-8-6-19(7-9-20)11-14(15,16)17/h12-13,18H,4-11H2,1-3H3
InChIKeyFYMUGMJSBIITRW-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.19
Rot. Bonds7

About 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine

3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine (PubChem CID 62967246) has the molecular formula C14H28F3N3 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
PubChem CID62967246
Molecular FormulaC14H28F3N3
Molecular Weight295.39 g/mol
Exact Mass295.22
IUPAC Name3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
SMILESCCCNCC(C(C)C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3/c1-4-5-18-10-13(12(2)3)20-8-6-19(7-9-20)11-14(15,16)17/h12-13,18H,4-11H2,1-3H3
InChIKeyFYMUGMJSBIITRW-UHFFFAOYSA-N
XLogP2.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]butan-1-amine
CID 62557137
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propylbutan-1-amine
CID 62432349
2-methyl-N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]propan-1-amine
CID 62575111
N-(2,2,2-trifluoroethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-amine
CID 62557146
3-methyl-2-(4-methylpiperazin-1-yl)-N-pentylbutan-1-amine
CID 61241600
2-(3,4-dimethylpiperazin-1-yl)-3-methyl-N-propylbutan-1-amine
CID 63621134
3-amino-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol
CID 64899600
3-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-propylbutan-1-amine
CID 79170163
2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-ethyl-3-methylbutan-1-amine
CID 62411228
3-methyl-N-propyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine
CID 63152688
N-ethyl-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43207839
3-methyl-N-propyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 63167252

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine (CID 62967246) is 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine is CCCNCC(C(C)C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The InChIKey is FYMUGMJSBIITRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3/c1-4-5-18-10-13(12(2)3)20-8-6-19(7-9-20)11-14(15,16)17/h12-13,18H,4-11H2,1-3H3.
What are the key properties of 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine has a molecular weight of 295.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 62967246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).